Are We Nearly There Yet?

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Are We Nearly There Yet?

Meet the Walker family, along with Mary and Joseph and the wise men, shepherds and angels, who must make an important journey to Bethlehem. This delightful Christmas musical from Mark and Helen Johnson includes nine great songs that everyone will love. Other Recommended Titles. Running Time: 40 minutes approx. Sample Script: View sample script. Cast List: View cast list Some of the groups of characters can be adapted to suit the size of your production.

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'Are We Nearly There Yet?!'

Critically, it continues to be compatible with evolving standards. CIF is a file structure developed for the archiving and interchange of crystallographic data and is now ubiquitously used in all aspects of the discipline, whilst enabling integration with other disciplines. In fact, the IUCr use CIF as the basis for the submission of crystal structures to their journals and it can therefore be considered as a publishing format in its own right. Its adoption success is due to its strengths as a general, flexible, and easily extensible free-format file that is both human and machine readable and can be edited by a simple text editor.

However, its success is not just down to providing a great technical solution; community acceptance and coherence is crucial.

The IUCr proposed the format in it was well on the way to being universally adopted within five years and rapidly thereafter became ubiquitous in all aspects of the field. CIF, therefore, has evolved in many ways and provides the underpinning for the whole discipline, transcending being merely a file format. It has been adopted by the CSD and other crystallographic databases as the vehicle for rapid and automated processing of crystal structures, and has fuelled their accelerating growth.

There are now also many graphics packages that can import and render a CIF, making it a format that supports a whole range of visualisation techniques. Perhaps the greatest example of its power is the fact that software can automatically check and validate it, not just for syntactic correctness, but also against a set of rules using algorithms. This is embodied in the checkCIF service, [ 6 ] which checks for completeness, quality, and consistency in chemical structures and reports back to the user.

This unique capability enables all practitioners, irrespective of their level of expertise, to rapidly assess a result and is a key factor in maintaining the rate of data growth in the field, not just according to sheer numbers, but also to quality. Figure 3.

Are We Nearly There Yet? by Lucy Vine | Waterstones

The coherent information flow provided by CIF for the whole crystallographic process. Image reproduced with permission from Kroon-Batenburg et al. This is the generally accepted route for the publication of crystallographic data and thus is coupled with, and often governed by, the underlying science and the peer review process. In some senses this can be considered a curse as much as a blessing, for a crystal structure will reach the database only if it is associated with a formal publication.

Moreover, while electronic publication is now the route of choice for the dissemination and discovery of scientific works, this remains simply a mechanism for the process, and the structure and content of an electronic article is largely the same as that of a paper version. The data contained within articles, which is often as important to other scientists as the commentary, remains a second-class citizen in this model.

10 of those

The current rate at which data may be generated and captured, therefore, far outweighs the rate of dissemination. In the last 15 years the data repository concept has been much explored and, as ever, the crystallographic community has been at the forefront.

Institutional, or research group, projects have been undertaken [ 8 ] and the Crystallography Open Database [ 9 ] has gained significant traction. These approaches enable orphaned data to be readily deposited and disseminated without the need for a parent publication. It is very interesting to consider that in this route had a greater number of submissions than any one journal. These innovations raise interesting opportunities for a distributed, somehow federated, network of repositories that could open up the flood gates from the laboratory into the public domain.

Rather, it takes on the role of the authoritative resource, which a diverse set of systems feed into. Moving to these data centric approaches is not just about efficiency and maximising the size of databases—most importantly, this move has enabled new science. However, the first time the power of systematically analysing such data collections struck me was in the heroic work that resulted in reams of tables of bond lengths for particular chemical environments in organic and organometallic compounds, [ 10 , 11 ] which became not only the go-to reference for every crystallographer, but also the basis for a wealth of other work.

It is the inspiration for a knowledge base of molecular geometry, [ 12 ] essentially a database of these values, but one which has been extended to include angles and torsions and can therefore be used to assess both geometry and conformation in an automated manner. This approach has been extended to intermolecular interactions, but was in fact initiated before the molecular geometry knowledgebase.

The wealth of information in a crystal structure goes beyond the boundaries of an individual molecule! This in turn has resulted in a knowledge base of molecular interactions [ 13 ] that encodes hydrogen bonding and other intermolecular interaction information, which opens up a whole new area. One can not only query, then make use of, the propensity of a particular interaction, as in crystal engineering, but also evaluate the range of possible interactions between two entities e.

The complementarity of chemical and macromolecular crystallography in using these approaches in the field of drug discovery is particularly well covered in a recent article by Colin Groom, the current Director of the Cambridge Crystallographic Data Centre. Figure 4. The use of a molecular interactions knowledge base in the design of pharmaceutically acceptable co-crystals. It is clear that every crystal structure is important—it contributes to a collection which can then be exploited in a range of new scientific areas.

As alluded to above, the challenges that persist are the requirement for quality assurance, custodianship, and organisation of the data and also the need to enable routes that maximise the volume of data. There are several significant likely reasons for this.

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While some of these are perhaps insurmountable, others are not. A significant culture change is still required to ensure that the considerable secondary benefits of databases continue to evolve and grow in scope. However, we now live in a data-driven world. The application of algorithms and data to address chemical problems, Cheminformatics, is very much on the rise. A single example that illustrates this point is the notion of crystallisability, which is of considerable importance in manufacturing many products in the chemical industries.

Efforts are being made by mining databases of reported syntheses and comparing them to those of crystal structures in order to understand whether a compound is likely to crystallise. There is also a need to be able to optimise crystallisation based on this work. There are obvious big pitfalls in these studies and, at the very least, the utility of these approaches would be much improved if more laboratory data were available.

This leads into my final point—it is primarily the results of science that get published. Often, very little about the research journey that leads to these results is made known. Yet surely science can move forward at a much greater rate if we can run computer algorithms on bodies of data that include information on what a researcher intended to do and why and what they actually did, tied to what resulted—preferably for everything that they do!

This is still lacking in crystallography—the databases are full of results, not raw data. In the crystallographic context, these are diffraction images, structure factors, and crystal structures, respectively. Recently, some progress has been made, in that software will include derived data structure factors in the CIF result: validation processes and the CSD will make use of and curate this data. But we can go further still—not only would raw data improve validation processes and provide valuable training sets for software developers to improve algorithms, etc.

For materials engineering, it can be crucial to be able to understand these additional effects, yet it is never made public that they have been observed! Raw data availability, therefore, can be very important, but there are often counter arguments related to costs. The diffraction experiment is relatively quick and cheap, so why not just do it again? Suddenly the doors of life burst open and things that were once illegal are now part of their everyday lives; being able to vote, get married, apply for a mortgage, get a tattoo, just to name a few.

An increasingly popular thing young adults often find themselves doing is heading off on a gap year.

see The experience of going it alone and seeing the world can be one of the best times of their life, and a memory they will remember forever. Did you know that Tower Bridge was officially opened on 30th June and is celebrating its th birthday this Sunday with a host of th birthday events taking place over the coming weeks.

Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?
Are We Nearly There Yet? Are We Nearly There Yet?

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